CCCBDB calculation results Page

using model chemistry: B3LYP/cc-pVDZ

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (CS)

Jump to S1C2

Vibrational Frequencies calculated at B3LYP/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B3LYP/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/cc-pVDZ

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/cc-pVDZ

	hartrees
Energy at 0K	-232.480151
Energy at 298.15K	-232.488324
Nuclear repulsion energy	175.455859

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3LYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	3058	9.38
2	A	3125	3031	21.80
3	A	3120	3026	21.65
4	A	3096	3004	10.19
5	A	3046	2955	21.53
6	A	3039	2948	10.90
7	A	3032	2941	9.04
8	A	3011	2921	17.60
9	A	1805	1751	142.19
10	A	1472	1428	8.70
11	A	1462	1418	6.55
12	A	1448	1404	8.88
13	A	1437	1394	19.10
14	A	1424	1381	0.14
15	A	1398	1356	4.63
16	A	1376	1335	47.34
17	A	1355	1315	11.10
18	A	1272	1234	0.01
19	A	1186	1150	71.10
20	A	1120	1086	0.22
21	A	1102	1069	0.89
22	A	1004	974	3.55
23	A	941	913	4.10
24	A	936	908	10.18
25	A	765	742	3.05
26	A	752	730	2.69
27	A	588	571	9.10
28	A	476	462	0.00
29	A	401	389	4.14
30	A	250	242	4.90
31	A	201	195	0.16
32	A	109	106	0.00
33	A	20	19	0.16

Unscaled Zero Point Vibrational Energy (zpe) 24461.1 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 23727.3 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3LYP/cc-pVDZ

A	B	C
0.31751	0.11914	0.09103

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.893	-0.497	0.000
C2	0.528	0.168	-0.000
C3	-0.683	-0.758	-0.000
C4	-2.018	-0.022	0.000
O5	0.407	1.377	-0.000
H6	2.681	0.267	-0.000
H7	2.005	-1.146	0.886
H8	2.005	-1.146	-0.885
H9	-2.859	-0.733	-0.000
H10	-2.110	0.626	0.885
H11	-2.110	0.626	-0.885
H12	-0.593	-1.428	-0.876
H13	-0.593	-1.428	0.876

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5188	2.5890	3.9404	2.3925	1.0977	1.1032	1.1032	4.7578	4.2511	4.2512	2.7954	2.7951
C2	1.5188		1.5245	2.5535	1.2152	2.1554	2.1663	2.1664	3.5047	2.8201	2.8200	2.1383	2.1383
C3	2.5890	1.5245		1.5254	2.3976	3.5165	2.8563	2.8561	2.1764	2.1767	2.1767	1.1066	1.1066
C4	3.9404	2.5535	1.5254		2.7999	4.7083	4.2704	4.2704	1.1010	1.1006	1.1006	2.1860	2.1860
O5	2.3925	1.2152	2.3976	2.7999		2.5309	3.1153	3.1156	3.8883	2.7719	2.7716	3.1045	3.1047
H6	1.0977	2.1554	3.5165	4.7083	2.5309		1.7992	1.7992	5.6294	4.8855	4.8855	3.7892	3.7893
H7	1.1032	2.1663	2.8563	4.2704	3.1153	1.7992		1.7707	4.9611	4.4805	4.8177	3.1517	2.6131
H8	1.1032	2.1664	2.8561	4.2704	3.1156	1.7992	1.7707		4.9610	4.8176	4.4809	2.6130	3.1509
H9	4.7578	3.5047	2.1764	1.1010	3.8883	5.6294	4.9611	4.9610		1.7863	1.7863	2.5272	2.5272
H10	4.2511	2.8201	2.1767	1.1006	2.7719	4.8855	4.4805	4.8176	1.7863		1.7696	3.1024	2.5542
H11	4.2512	2.8200	2.1767	1.1006	2.7716	4.8855	4.8177	4.4809	1.7863	1.7696		2.5542	3.1024
H12	2.7954	2.1383	1.1066	2.1860	3.1045	3.7892	3.1517	2.6130	2.5272	3.1024	2.5542		1.7523
H13	2.7951	2.1383	1.1066	2.1860	3.1047	3.7893	2.6131	3.1509	2.5272	2.5542	3.1024	1.7523

picture of 2-Butanone state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.576	C1	C2	O5	121.715
C2	C1	H6	109.877	C2	C1	H7	110.417
C2	C1	H8	110.421	C2	C3	C4	113.698
C2	C3	H12	107.660	C2	C3	H13	107.664
C3	C2	O5	121.709	C3	C4	H9	110.888
C3	C4	H10	110.939	C3	C4	H11	110.938
C4	C3	H12	111.315	C4	C3	H13	111.317
H6	C1	H7	109.665	H6	C1	H8	109.668
H7	C1	H8	106.741	H9	C4	H10	108.465
H9	C4	H11	108.464	H10	C4	H11	107.016
H12	C3	H13	104.701

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.009
2	C	0.009
3	C	-0.064
4	C	0.005
5	O	-0.204
6	H	0.034
7	H	0.040
8	H	0.040
9	H	0.010
10	H	0.031
11	H	0.031
12	H	0.029
13	H	0.029

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.220	-2.590	0.000	2.600
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.259	-1.074	0.000
y	-1.074	-34.738	0.000
z	0.000	0.000	-30.563

Traceless
	x	y	z
x	2.391	-1.074	0.000
y	-1.074	-4.327	0.000
z	0.000	0.000	1.936

Polar
3z²-r²	3.872
x²-y²	4.479
xy	-1.074
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	8.011	-0.188	-0.001
y	-0.188	7.237	0.002
z	-0.001	0.002	5.612

<r²> (average value of r²) Å²

<r²>	137.700
(<r²>)^1/2	11.735

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All results from a given calculation for CH3COCH2CH3 (2-Butanone)

using model chemistry: B3LYP/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃COCH₂CH₃ (2-Butanone)